MMsINC Database Search


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MMsINC code: MMs02692147

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C/1CC2C(\C\1=C(\N1CCN(CC1)c1ccccc1)/C)C2(C)C

InChI:

InChI=1/C20H26N2O/c1-14(18-17(23)13-16-19(18)20(16,2)3)21-9-11-22(12-10-21)15-7-5-4-6-8-15/h4-8,16,19H,9-13H2,1-3H3/b18-14-/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.721 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.83676	SlogP: 3.3276	Reactive groups: 1

Topological Properties
Globularity: 0.116608	Sterimol/B1: 2.12478	Sterimol/B2: 3.17005	Sterimol/B3: 4.18444
Sterimol/B4: 7.67013	Sterimol/L: 16.1808

Surface and Volume Properties
Accessible surface: 559.026	Positive charged surface: 369.882	Negative charged surface: 189.144	Volume: 328.75
Hydrophobic surface: 510.663	Hydrophilic surface: 48.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.